Kanzonol W
PubChem CID: 15380912
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| Compound Synonyms | Kanzonol W, 184584-82-5, 3-(2,4-dihydroxyphenyl)-8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one, 59FH7YHH4H, CHEMBL591772, DTXSID20904137, CHEBI:175273, 3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-]chromen-2-one, 3-(2,4-Bis(oxidanyl)phenyl)-8,8-dimethyl-pyrano(2,3-f)chromen-2-one, 2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 3-(2,4-dihydroxyphenyl)-8,8-dimethyl-, 3-(2,4-Dihydroxyphenyl)-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 3-(2,4-Dihydroxyphenyl)-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCC3CCCCC32)CC1C1CCCCC1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | Occcccc6)O))cccccccc6oc%10=O))))C=CCO6)C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2C(CCC3OCCCC32)CC1C1CCCCC1 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P18031, P14679, Q16236 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-8,8-dimethylpyrano[2,3-f]chromen-2-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranoisoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H16O5 |
| Scaffold Graph Node Bond Level | O=c1oc2c3c(ccc2cc1-c1ccccc1)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFIXONREXXFDQV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 3-(2,4-Dihydroxyphenyl)-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9ci, kanzonol w |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Kanzonol W |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 336.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.970926600000001 |
| Inchi | InChI=1S/C20H16O5/c1-20(2)8-7-14-17(25-20)6-3-11-9-15(19(23)24-18(11)14)13-5-4-12(21)10-16(13)22/h3-10,21-22H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C(=C3)C4=C(C=C(C=C4)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoisoflavonoids |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all